N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

C24H25ClN6O3S — CID 69097725

IUPACN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C24H25ClN6O3S/c1-15(29-23-22-19(27-14-28-23)7-4-10-26-22)20-13-16-5-3-6-18(25)21(16)24(30-20)34-17-8-11-31(12-9-17)35(2,32)33/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyGMBBMZOZOQJMOY-HNNXBMFYSA-N
MW513.02 g/mol
LogP4.20
Rot. Bonds6

About N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine

N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 69097725) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID69097725
Molecular FormulaC24H25ClN6O3S
Molecular Weight513.02 g/mol
Exact Mass512.14
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C24H25ClN6O3S/c1-15(29-23-22-19(27-14-28-23)7-4-10-26-22)20-13-16-5-3-6-18(25)21(16)24(30-20)34-17-8-11-31(12-9-17)35(2,32)33/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyGMBBMZOZOQJMOY-HNNXBMFYSA-N
XLogP4.20
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine (CID 69097725) is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is GMBBMZOZOQJMOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-15(29-23-22-19(27-14-28-23)7-4-10-26-22)20-13-16-5-3-6-18(25)21(16)24(30-20)34-17-8-11-31(12-9-17)35(2,32)33/h3-7,10,13-15,17H,8-9,11-12H2,1-2H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 513.02 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69097725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).